Structure of PDB 2gag Chain B Binding Site BS02

Receptor Information
>2gag Chain B (length=403) Species: 40324 (Stenotrophomonas maltophilia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLLPEHPEFLWANPEPKKSYDAIIVGGGGHGLATAYFLAKNHGITNVAVL
EKGWLAGGNMARNTTIIRSNYLWDESAGIYEKSLKLWEQLPEDLEYDFLF
SQRGVLNLAHTLGDVRESVRRVEANKLNGVDAEWLDPSQVKEACPIINTS
DDIRYPVMGATWQPRAGIAKHDHVAWAFARKANEMGVDIIQNCEVTGFIK
DGEKVTGVKTTRGTIHAGKVALAGAGHSSVLAEMAGFELPIQSHPLQALV
SELFEPVHPTVVMSNHIHVYVSQAHKGELVMGAGIDSYNGYGQRGAFHVI
QEQMAAAVELFPIFARAHVLRTWGGIVDTTMDASPIISKTPIQNLYVNCG
WGTGGFKGTPGAGFTLAHTIANDEPHELNKPFSLERFETGHLIDEHGAAA
VAH
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2gag Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2gag Heterotetrameric sarcosine oxidase: structure of a diflavin metalloenzyme at 1.85 a resolution.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G28 G30 G31 H32 E53 K54 G60 N61 M62 R64 N65 T66 I68 V197 G226 A227 H229 L233 L248 G354 T355 G356 G357 F358 K359
Binding residue
(residue number reindexed from 1)		G26 G28 G29 H30 E51 K52 G58 N59 M60 R62 N63 T64 I66 V195 G224 A225 H227 L231 L246 G352 T353 G354 G355 F356 K357
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A63 T66 T67
Catalytic site (residue number reindexed from 1) A61 T64 T65
Enzyme Commision number 1.5.3.24: sarcosine oxidase (5,10-methylenetetrahydrofolate-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008115 sarcosine oxidase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0046653 tetrahydrofolate metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2gag, PDBe:2gag, PDBj:2gag
PDBsum2gag
PubMed16820168
UniProtQ3ZDR0

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